methyl 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 660404
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1cc3c(OCO3)cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O5/c1-24-18(23)14-9-13-10-20(6-7-21(13)19-14)17(22)5-3-12-2-4-15-16(8-12)26-11-25-15/h2,4,8-9H,3,5-7,10-11H2,1H3
• InChIKey: ULAYYVFQVSODKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[3-(1,3-benzodioxol-5-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4093422
• LogD (pH = 7.4): 1.4093424
• Log P: 1.4093424
• 摩尔折射率: 102.4269 cm^3
• 极化性: 35.239323 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.6
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5